ChemSpider 2D Image | 2-Methyl-2-propanyl 6-methyl-6,7-dihydrothieno[3,2-b]pyridine-4(5H)-carboxylate | C13H19NO2S

2-Methyl-2-propanyl 6-methyl-6,7-dihydrothieno[3,2-b]pyridine-4(5H)-carboxylate

  • Molecular FormulaC13H19NO2S
  • Average mass253.361 Da
  • Monoisotopic mass253.113647 Da
  • ChemSpider ID8904905

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-2-propanyl 6-methyl-6,7-dihydrothieno[3,2-b]pyridine-4(5H)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-methyl-6,7-dihydrothieno[3,2-b]pyridin-4(5H)-carboxylat [German] [ACD/IUPAC Name]
6-Méthyl-6,7-dihydrothiéno[3,2-b]pyridine-4(5H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Thieno[3,2-b]pyridine-4(5H)-carboxylic acid, 6,7-dihydro-6-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
(r,s)-6-methyl-6,7-dihydro-5h-thieno[3,2-b]pyridine-4-carboxylic acid t-butyl ester
335076-04-5 [RN]
MFCD24474875

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 338.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±22.1 °C
Index of Refraction: 1.537
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.60
ACD/KOC (pH 5.5): 2935.13
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.61
ACD/KOC (pH 7.4): 2935.16
Polar Surface Area: 58 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 224.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000556 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.5
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -5.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5225
   Biowin2 (Non-Linear Model)     :   0.2137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0484
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1641
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0741 Pa (0.000556 mm Hg)
  Log Koa (Koawin est  ): 9.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-005 
       Octanol/air (Koa) model:  0.000525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00323 
       Octanol/air (Koa) model:  0.0403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8091 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2068
      Log Koc:  3.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.994E+018  years  
  Kb Half-Life at pH 7: 1.994E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.084 (BCF = 121.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+004  hours   (814.1 days)
    Half-Life from Model Lake : 2.133E+005  hours   (8887 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0676          1.91         1000       
   Water     16.6            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  1.6             8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement